15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one

C43H48N2O9 — CID 163157060

About 15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one

15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one (PubChem CID 163157060) has the molecular formula C43H48N2O9 and a molecular weight of 736.86 g/mol. Its IUPAC name is 15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one.

Molecular Properties

• Compound Name: 15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one
• PubChem CID: 163157060
• Molecular Formula: C43H48N2O9
• Molecular Weight: 736.86 g/mol
• Exact Mass: 736.34
• IUPAC Name: 15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one
• SMILES: COc1cc(CCC(O)C2C(=O)CC(c3cc(O)c(O)c(OC)c3)CCc3c(ccc4cc(O)ccc34)NC3=CC(=CCN3)C23CCC(O)C3)ccc1O
• InChI: InChI=1S/C43H48N2O9/c1-53-38-17-24(3-11-34(38)48)4-12-35(49)41-36(50)19-25(27-20-37(51)42(52)39(21-27)54-2)5-8-32-31-9-7-29(46)18-26(31)6-10-33(32)45-40-22-28(14-16-44-40)43(41)15-13-30(47)23-43/h3,6-7,9-11,14,17-18,20-22,25,30,35,41,44-49,51-52H,4-5,8,12-13,15-16,19,23H2,1-2H3
• InChIKey: PNTGJDJOFGKNQU-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 180.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	736.86
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?

The IUPAC name of 15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one (CID 163157060) is 15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one.

What is the SMILES notation for 15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?

The canonical SMILES for 15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one is COc1cc(CCC(O)C2C(=O)CC(c3cc(O)c(O)c(OC)c3)CCc3c(ccc4cc(O)ccc34)NC3=CC(=CCN3)C23CCC(O)C3)ccc1O.

What is the InChIKey of 15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?

The InChIKey is PNTGJDJOFGKNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N2O9/c1-53-38-17-24(3-11-34(38)48)4-12-35(49)41-36(50)19-25(27-20-37(51)42(52)39(21-27)54-2)5-8-32-31-9-7-29(46)18-26(31)6-10-33(32)45-40-22-28(14-16-44-40)43(41)15-13-30(47)23-43/h3,6-7,9-11,14,17-18,20-22,25,30,35,41,44-49,51-52H,4-5,8,12-13,15-16,19,23H2,1-2H3.

What are the key properties of 15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?

15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one has a molecular weight of 736.86 g/mol, XLogP of 6.29, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(3,4-dihydroxy-5-methoxyphenyl)-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one is sourced from PubChem (CID 163157060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).